O-tert-butyl benzenecarbothioate

C11H14OS — CID 56986939

IUPACO-tert-butyl benzenecarbothioate
SMILESCC(C)(C)OC(=S)c1ccccc1
InChIInChI=1S/C11H14OS/c1-11(2,3)12-10(13)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyKFNKNMCFNRWILP-UHFFFAOYSA-N
MW194.30 g/mol
LogP3.18
Rot. Bonds1

About O-tert-butyl benzenecarbothioate

O-tert-butyl benzenecarbothioate (PubChem CID 56986939) has the molecular formula C11H14OS and a molecular weight of 194.30 g/mol. Its IUPAC name is O-tert-butyl benzenecarbothioate.

Molecular Properties

Compound NameO-tert-butyl benzenecarbothioate
PubChem CID56986939
Molecular FormulaC11H14OS
Molecular Weight194.30 g/mol
Exact Mass194.08
IUPAC NameO-tert-butyl benzenecarbothioate
SMILESCC(C)(C)OC(=S)c1ccccc1
InChIInChI=1S/C11H14OS/c1-11(2,3)12-10(13)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKeyKFNKNMCFNRWILP-UHFFFAOYSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze O-tert-butyl benzenecarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydrazine;O-methyl benzenecarbothioate
CID 157129425
CID 162139404
CID 162139404
benzoic acid;tert-butyl acetate
CID 143820890
O-tert-butyl 2-phenylethanethioate
CID 101403066
benzenecarbothioic S-acid;methyl 2-(benzenecarbonothioyloxy)-2-methylpropanoate
CID 87518961
benzenecarbonothioyl 4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 141164573
benzoic acid;tert-butyl 2-amino-2-methylpropanoate
CID 175229994
benzoic acid;tert-butyl carbamate;methanethiol
CID 168913847
[(E)-1,3,3,3-tetrafluoro-1-[(2-methylpropan-2-yl)oxy]prop-1-en-2-yl]benzene
CID 10825346
O-sulfanyl benzenecarbothioate
CID 141463244
tert-butyl (E)-2,3-diamino-3-phenylprop-2-enoate
CID 19795969
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573

Frequently Asked Questions

What is the IUPAC name of O-tert-butyl benzenecarbothioate?
The IUPAC name of O-tert-butyl benzenecarbothioate (CID 56986939) is O-tert-butyl benzenecarbothioate.
What is the SMILES notation for O-tert-butyl benzenecarbothioate?
The canonical SMILES for O-tert-butyl benzenecarbothioate is CC(C)(C)OC(=S)c1ccccc1.
What is the InChIKey of O-tert-butyl benzenecarbothioate?
The InChIKey is KFNKNMCFNRWILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14OS/c1-11(2,3)12-10(13)9-7-5-4-6-8-9/h4-8H,1-3H3.
What are the key properties of O-tert-butyl benzenecarbothioate?
O-tert-butyl benzenecarbothioate has a molecular weight of 194.30 g/mol, XLogP of 3.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for O-tert-butyl benzenecarbothioate is sourced from PubChem (CID 56986939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).